Optical, Vibrational and Structural Properties of ZnS[sub x]Se[sub 1−x] and CdS[sub x]Se[sub 1−x] alloys

Abstract

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane J. Chem. Phys. 138, 184705 (2013); 10.1063/1.4803479Structural properties of bulk Pd0.085Cu0.44Ag0.475 ternary alloy AIP Conf.Abstract. Optical, vibrational and structural properties of II-VI ternary alloys, ZnS x Se 1-x and CdS x Se 1-x are presented in this work. The estimates of elastic constants and vibrational frequencies are provided following the empirical pseudopotential method. The alloying effects are modeled through the virtual and modified virtual crystal approximation. Elastic constants are computed by combining both the VCA and MVCA with the Harrison bond orbital model. The band gaps for a number of alloys are computed to evaluate the refractive index (n) from Moss formula. We give the longitudinal ω LO (0), transverse ω TO (0) optical frequency, static frequency (ε 0 ), high frequency (ε ∞ ) dielectric constant and pressure derivatives of ε 0 , ε ∞ , ω LO (0) and ω TO (0). Moreover, photo-elastic constants are also computed applying the Keating model and prescription of Davydov and Tikhonov.